methyl 1-methyl-2-propanoyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

• ChemBase编号: 191328
• 分子式: C17H20N2O3
• 平均质量: 300.3523
• 单一同位素质量: 300.14739251
• SMILES: c12c(CC(N(C2C)C(=O)CC)C(=O)OC)c2c([nH]1)cccc2
• Canonical SMILES: CCC(=O)N1C(Cc2c(C1C)[nH]c1c2cccc1)C(=O)OC
• InChI: InChI=1S/C17H20N2O3/c1-4-15(20)19-10(2)16-12(9-14(19)17(21)22-3)11-7-5-6-8-13(11)18-16/h5-8,10,14,18H,4,9H2,1-3H3
• InChIKey: NFQNBDGQHZZOSN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 1-methyl-2-propanoyl-1H,2H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate
• IUPAC传统名: methyl 1-methyl-2-propanoyl-1H,3H,4H,9H-pyrido[3,4-b]indole-3-carboxylate

登记号

• PubChem SID: 164247238
• PubChem CID: 3625179

理论计算性质

• Acid pKa: 15.286695
• 质子受体: 2
• 质子供体: 1
• LogD (pH = 5.5): 2.153133
• LogD (pH = 7.4): 2.1531332
• Log P: 2.1531332
• 摩尔折射率: 82.7902 cm^3
• 极化性: 33.34037 Å^3
• 极化表面积: 62.4 Å^2
• 可自由旋转的化学键: 3
• 里宾斯基五规则: true

分子性质

产品相关信息

• 简要说明: Isomers (3:2)
• 分类: Rare Derivatives of Natural Compounds